3058-5030 Screening compound: ethyl 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-methyl-2-(thiophene-2-amido)thiophene-3-carboxylate

3058-5030 Screening compound: ethyl 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-methyl-2-(thiophene-2-amido)thiophene-3-carboxylate
3058-5030 Screening compound: ethyl 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-methyl-2-(thiophene-2-amido)thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3058-5030
ethyl 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-methyl-2-(thiophene-2-amido)thiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3058-5030

Molecular Formula

C21H18N2O6S2 (C21 H18 N2 O6 S2)

Compound Name

ethyl 5-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-4-methyl-2-(thiophene-2-amido)thiophene-3-carboxylate

IUPAC name

ethyl 5-[(2H-13-benzodioxol-5-yl)carbamoyl]-4-methyl-2-(thiophene-2-amido)thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c2cccs2)=O)sc(C(Nc(cc2)cc3c2OCO3)=O)c1C)=O

InChI

InChI=1S/C21H18N2O6S2/c1-3-27-21(26)16-11(2)17(31-20(16)23-18(24)15-5-4-8-30-15)19(25)22-12-6-7-13-14(9-12)29-10-28-13/h4-9H,3,10H2,1-2H3,(H,22,25)(H,23,24)

InChI Key

BMFZOMRYTMZVFG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.995

Distribution Coefficient, logD

0.492

Water Solubility, LogSw

-4.16

Polar Surface Area

85.103

Acid Dissociation Constant (pKa)

3.90

Base Dissociation Constant (pKb)

1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

3058-5030 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3058-5030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3058-5030?
Check Price and Availability of 3058-5030, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3058-5030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3058-5030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3058-5030
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3058-5030 available by request